Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / MD / Nose_Hoover / ff_gab / fort.2

diff --git a/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2 b/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2
new file mode 100644 (file)
index 0000000..e6b02d8
--- /dev/null
+++ b/examples/unres/new/MD/Nose_Hoover/ff_gab/fort.2
@@ -0,0 +1,87 @@
+Nose-Hoover bath calculation
+Mol.Phys. 87 1117 (1996) Martyna et al.
+NVT-XI-RESPA algorithm
+                                                Temperature: 300.00000
+                                                         Q =   1.00000
+====================MD calculation start====================
+ H0=    119.247741900708     
+ acceleration/energy drift too large   9.06655197720034     
+   10.7923240536629       split increased to            2  itime       41000 
+  itsplit           1
+ acceleration/energy drift too large   14.1702378665510     
+   23.4146643212877       split increased to            2  itime      486977 
+  itsplit           1
+ acceleration/energy drift too large   11.8034214704826     
+   13.4825798934335       split increased to            2  itime      544873 
+  itsplit           1
+ acceleration/energy drift too large   20.1896025319949     
+   37.9699984717193       split increased to            2  itime      556931 
+  itsplit           1
+ acceleration/energy drift too large   12.7516988587262     
+   16.2353197595920       split increased to            2  itime      573882 
+  itsplit           1
+ acceleration/energy drift too large   11.3552935569196     
+   14.6875844961570       split increased to            2  itime      576231 
+  itsplit           1
+ acceleration/energy drift too large   10.4521247800619     
+   13.7962133349758       split increased to            2  itime      715845 
+  itsplit           1
+ acceleration/energy drift too large   11.2008473962832     
+   15.2047597342713       split increased to            2  itime      735555 
+  itsplit           1
+ acceleration/energy drift too large   7.77295453001846     
+   10.4253994959868       split increased to            2  itime      963671 
+  itsplit           1
+
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    1.56250E-02
+           Energy & gradient evaluation:    3.09262E+02
+                    Stochastic MD setup:    0.00000E+00
+               Stochastic MD step setup:    0.00000E+00
+                               MD steps:    3.28098E+02
+
+
+============================  End of MD calculation  ===========================
+      941315 
+  itsplit           1
+
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    3.90625E-03
+           Energy & gradient evaluation:    3.07613E+02
+                    Stochastic MD setup:    0.00000E+00
+               Stochastic MD step setup:    0.00000E+00
+                               MD steps:    3.27312E+02
+
+
+============================  End of MD calculation  ===========================
+      953824 
+  itsplit           1
+ acceleration/energy drift too large   5.95899406473204     
+   11.8424315919793       split increased to            2  itime      988981 
+  itsplit           1
+
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    3.90625E-03
+           Energy & g
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    7.81250E-03
+           Energy & g
+
+===================================  Timing  ===================================
+
+                  MD calculations setup:    3.90625E-03
+           Energy & gradient evaluation:    3.14043E+02
+                    Stochastic MD setup:    0.00000E+00
+               Stochastic MD step setup:    0.00000E+00
+                               MD steps:    3.33840E+02
+
+
+============================  End of MD calculation  ===========================